Ketcher 01221611342D 1 1.00000 0.00000 0 37 40 0 0 0 999 V2000 2.7599 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -3.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 -4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 -3.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 -1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 -3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 -3.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -3.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -2.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -3.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -4.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -4.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -4.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 -4.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 -5.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -0.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1761 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0419 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 1.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3103 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6392 -0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5050 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3708 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3708 -1.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2366 0.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 -0.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 12 14 1 0 0 0 14 7 1 0 0 0 10 6 1 0 0 0 5 10 1 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 21 5 1 0 0 0 5 9 1 1 0 0 5 1 1 0 0 0 23 8 1 0 0 0 6 24 1 0 0 0 8 7 1 0 0 0 4 20 1 0 0 0 21 3 1 0 0 0 21 4 1 0 0 0 2 1 1 0 0 0 18 3 1 0 0 0 18 2 1 0 0 0 10 11 1 6 0 0 12 13 1 1 0 0 14 17 1 6 0 0 15 16 1 1 0 0 18 19 1 6 0 0 21 22 1 1 0 0 24 25 1 6 0 0 23 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 26 28 1 0 0 0 29 32 1 0 0 0 29 30 2 0 0 0 26 31 1 6 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 36 1 0 0 0 34 35 2 0 0 0 23 37 1 6 0 0 M CHG 1 36 -1 M END > CHEBI:82982 > glycodeoxycholate > A N-acylglycinate that is the conjugate base of glycodeoxycholic acid. > 3 > glycodeoxycholate > {[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]amino}acetate > C26H42NO5 > 448.616 > 448.30685 > -1 > C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C > InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 > WVULKSPCQVQLCU-BUXLTGKBSA-M $$$$